相关论文: Adaptive coordinate, real-space electronic structu…

A new approach to the kinetic simulation of plasmas in complex geometries, based on the Particle-in- Cell (PIC) simulation method, is explored. In the two dimensional (2d) electrostatic version of our method, called the Arbitrary…

An elastic ideal 2D propagation medium, i.e., a membrane, can be simulated by models discretizing the wave equation on the time-space grid (finite difference methods), or locally discretizing the solution of the wave equation (waveguide…

The geometric high-order regularization methods such as mean curvature and Gaussian curvature, have been intensively studied during the last decades due to their abilities in preserving geometric properties including image edges, corners,…

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…

Grids are a general representation for capturing regularly-spaced information, but since they are uniform in space, they cannot dynamically allocate resolution to regions with varying levels of detail. There has been some exploration of…

We recently found that the electromagnetic scattering problem can be very fast in an approach expressing the fields in terms of orthonormal basis functions. In this paper we apply computational conformal geometry with the conformal energy…

Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…

Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…

We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials,…

Electrical impedance tomography aims at reconstructing the conductivity inside a physical body from boundary measurements of current and voltage at a finite number of contact electrodes. In many practical applications, the shape of the…

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…

The necessity for complex calculations in high-energy physics and large-scale data analysis has led to the development of computing grids, such as the ALICE computing grid at CERN. These grids outperform traditional supercomputers but…

We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…

In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…

This work introduces an adaptive mesh refinement technique for hierarchical hybrid grids with the goal to reach scalability and maintain excellent performance on massively parallel computer systems. On the block structured hierarchical…

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…

We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…

This paper presents a novel algorithmic framework for the computational design, simulation, and fabrication of a hexagonal grid-based double-curvature structure with planar hexagonal panels. The journey begins with constructing a robust…

This paper is concerned with the computation of an optimal matching between two manifold-valued curves. Curves are seen as elements of an infinite-dimensional manifold and compared using a Riemannian metric that is invariant under the…

We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…